Abstract
The first-principles study of platinum group metals (Pt, Pd, Rh, Ir, Os, Ru) and their intermetallic alloys PtRhX (X = Pd, Ir, Os and Ru) are presented. Total energy was calculated with two different correlation functionals i.e. the local density approximation (LDA) and the generalized gradient approximation (GGA). The ground state quantities such as bulk modulus and lattice parameter have been evaluated. The structure stability of the different alloys was investigated by the three independent elastic constants (C11, C12, and C44). We have also calculated the electronic band structures and densities of states. The electronic calculations revealed that the alloys show transitions of electrons from valence to conduction bands there by making these alloys metallic. To study the fundamental characteristics of these alloys, we have also analyzed the thermodynamic characteristics such as Debye temperatures, vibrational energy, entropy, and constant-volume specific heat at different temperatures range from 0 K to 1000 K.
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